2-Butenoic acid, 2-methyl-, (E)-, monoester with (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-1b,4,5,7a,8,9-hexahydro-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1H-cyclopropa(3,4)benz(1,2-e)azulene-4a,7b,9,9a(1aH)-tetrol monoacetate
TL;DR: 2-Butenoic acid, 2-methyl-, (E)-, monoester with (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-1b,4,5,7a,8,9-hexahydro-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1H-cyclopropa(3,4)benz(1,2-e)azulene-4a,7b,9,9a(1aH)-tetrol monoacetate (CAS 87016-79-3) is a chemical compound with molecular formula C27H38O7 and molecular weight 474.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[6-acetyloxy-1,13-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate
Also Known As: 2-Butenoic acid, 2-methyl-, (E)-, monoester with (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-1b,4,5,7a,8,9-hexahydro-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1H-cyclopropa(3,4)benz(1,2-e)azulene-4a,7b,9,9a(1aH)-tetrol monoacetate
| Molecular Formula | C27H38O7 |
|---|---|
| Molecular Weight | 474.26 g/mol |
| LogP | 2.839 |
| Topological Polar Surface Area | 113.29 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 474.26175 |
| Heavy Atoms | 34 |
| Complexity | 1006.4488 |
Chemical Identifiers
| CAS Number | 87016-79-3 |
|---|---|
| SMILES | C/C=C(\C)/C(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3)C)OC(=O)C)CO)C4C1(C4(C)C)O)O)C |
Product Overview
2-Butenoic acid, 2-methyl-, (E)-, monoester with (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-1b,4,5,7a,8,9-hexahydro-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1H-cyclopropa(3,4)benz(1,2-e)azulene-4a,7b,9,9a(1aH)-tetrol monoacetate (CAS 87016-79-3), with molecular formula C27H38O7 and molecular weight 474.26 g/mol. IUPAC: [6-acetyloxy-1,13-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate.
Chemical Property Profile of 2-Butenoic acid, 2-methyl-, (E)-, monoester with (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-1b,4,5,7a,8,9-hexahydro-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1H-cyclopropa(3,4)benz(1,2-e)azulene-4a,7b,9,9a(1aH)-tetrol monoacetate
Property Insights of 2-Butenoic acid, 2-methyl-, (E)-, monoester with (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-1b,4,5,7a,8,9-hexahydro-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1H-cyclopropa(3,4)benz(1,2-e)azulene-4a,7b,9,9a(1aH)-tetrol monoacetate
The XLogP value of 2.839 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Butenoic acid, 2-methyl-, (E)-, monoester with (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-1b,4,5,7a,8,9-hexahydro-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1H-cyclopropa(3,4)benz(1,2-e)azulene-4a,7b,9,9a(1aH)-tetrol monoacetate. The TPSA of 113.29 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Butenoic acid, 2-methyl-, (E)-, monoester with (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-1b,4,5,7a,8,9-hexahydro-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1H-cyclopropa(3,4)benz(1,2-e)azulene-4a,7b,9,9a(1aH)-tetrol monoacetate. Following Lipinski's Rule of Five, 2-Butenoic acid, 2-methyl-, (E)-, monoester with (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-1b,4,5,7a,8,9-hexahydro-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1H-cyclopropa(3,4)benz(1,2-e)azulene-4a,7b,9,9a(1aH)-tetrol monoacetate has 3 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-Butenoic acid, 2-methyl-, (E)-, monoester with (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-1b,4,5,7a,8,9-hexahydro-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1H-cyclopropa(3,4)benz(1,2-e)azulene-4a,7b,9,9a(1aH)-tetrol monoacetate?
The CAS number of 2-Butenoic acid, 2-methyl-, (E)-, monoester with (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-1b,4,5,7a,8,9-hexahydro-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1H-cyclopropa(3,4)benz(1,2-e)azulene-4a,7b,9,9a(1aH)-tetrol monoacetate is 87016-79-3.
What is the molecular formula of 2-Butenoic acid, 2-methyl-, (E)-, monoester with (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-1b,4,5,7a,8,9-hexahydro-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1H-cyclopropa(3,4)benz(1,2-e)azulene-4a,7b,9,9a(1aH)-tetrol monoacetate?
The molecular formula of 2-Butenoic acid, 2-methyl-, (E)-, monoester with (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-1b,4,5,7a,8,9-hexahydro-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1H-cyclopropa(3,4)benz(1,2-e)azulene-4a,7b,9,9a(1aH)-tetrol monoacetate is C27H38O7.
What is the molecular weight of 2-Butenoic acid, 2-methyl-, (E)-, monoester with (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-1b,4,5,7a,8,9-hexahydro-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1H-cyclopropa(3,4)benz(1,2-e)azulene-4a,7b,9,9a(1aH)-tetrol monoacetate?
The molecular weight of 2-Butenoic acid, 2-methyl-, (E)-, monoester with (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-1b,4,5,7a,8,9-hexahydro-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1H-cyclopropa(3,4)benz(1,2-e)azulene-4a,7b,9,9a(1aH)-tetrol monoacetate is 474.26 g/mol.
Where can I buy 2-Butenoic acid, 2-methyl-, (E)-, monoester with (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-1b,4,5,7a,8,9-hexahydro-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1H-cyclopropa(3,4)benz(1,2-e)azulene-4a,7b,9,9a(1aH)-tetrol monoacetate?
You can request a quote for 2-Butenoic acid, 2-methyl-, (E)-, monoester with (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-1b,4,5,7a,8,9-hexahydro-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1H-cyclopropa(3,4)benz(1,2-e)azulene-4a,7b,9,9a(1aH)-tetrol monoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Butenoic acid, 2-methyl-, (E)-, monoester with (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-1b,4,5,7a,8,9-hexahydro-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1H-cyclopropa(3,4)benz(1,2-e)azulene-4a,7b,9,9a(1aH)-tetrol monoacetate?
Yes, KEHONG BIO provides custom synthesis services for 2-Butenoic acid, 2-methyl-, (E)-, monoester with (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-1b,4,5,7a,8,9-hexahydro-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1H-cyclopropa(3,4)benz(1,2-e)azulene-4a,7b,9,9a(1aH)-tetrol monoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.